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COMGENEX-ZINC06765173

 MMsINC code: MMs01200643
Type: Neutral
Formula: C23H27F2N3O2
SMILES:   Fc1cc(F)ccc1CN(CC1ON=C(C1)c1ccccc1C)C(=O)NC(C)(C)C
InChI:   InChI=1/C23H27F2N3O2/c1-15-7-5-6-8-19(15)21-12-18(30-27-21)14-28(22(29)26-23(2,3)4)13-16-9-10-17(24)11-20(16)25/h5-11,18H,12-14H2,1-4H3,(H,26,29)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.484 g/mol  logS: -5.66931  SlogP: 5.04292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727479  Sterimol/B1: 2.82225  Sterimol/B2: 4.90706  Sterimol/B3: 4.94247
  Sterimol/B4: 7.11394  Sterimol/L: 18.1747 
 
 Surface and Volume Properties
  Accessible surface: 682.606  Positive charged surface: 411.662  Negative charged surface: 270.944  Volume: 395.125
  Hydrophobic surface: 596.688  Hydrophilic surface: 85.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.